============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 16 rings ring int. center anis. iso. HIS 5 0.900 -10.471 77.211 39.864 -99.200 -91.000 PHE 11 1.000 -5.861 75.653 26.934 -99.200 -91.000 PHE 21 1.000 -1.750 73.129 39.907 -99.200 -91.000 HIS 23 0.900 2.088 76.522 42.276 -99.200 -91.000 HIS 26 0.900 -0.865 69.155 42.626 -99.200 -91.000 HIS 39 0.900 6.487 76.420 37.174 -99.200 -91.000 HIS 40 0.900 8.880 70.905 30.826 -99.200 -91.000 TRP 42 1.040 11.656 69.304 27.956 -99.200 -91.000 TRP6 42 1.020 12.732 67.281 27.405 -99.200 -91.000 HIS 62 0.900 4.691 73.205 25.973 -99.200 -91.000 TYR 77 0.840 -1.509 73.588 31.401 -99.200 -91.000 HIS 78 0.900 -5.832 66.975 28.939 -99.200 -91.000 TRP 82 1.040 -5.225 61.461 32.768 -99.200 -91.000 TRP6 82 1.020 -6.637 61.624 30.873 -99.200 -91.000 HIS 85 0.900 -3.143 64.034 38.849 -99.200 -91.000 HIS 99 0.900 -10.753 69.960 32.149 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3caoA1 GLU 2 HA -0.03 -0.10 0.21 -0.75 4.29 3.62 3caoA1 GLU 2 HB2 -0.01 0.01 0.06 -0.04 2.09 2.11 3caoA1 GLU 2 HB3 -0.02 0.02 0.06 -0.04 1.99 2.01 3caoA1 GLU 2 HG2 -0.02 -0.04 0.01 -0.04 2.34 2.25 3caoA1 GLU 2 HG3 -0.01 0.04 -0.30 -0.04 2.34 2.02 3caoA1 ASP 3 H -0.03 0.19 0.13 -0.55 8.40 8.14 3caoA1 ASP 3 HA -0.01 0.22 0.77 -0.75 4.63 4.86 3caoA1 ASP 3 HB2 -0.00 -0.01 0.13 -0.04 2.71 2.79 3caoA1 ASP 3 HB3 0.01 -0.00 0.18 -0.04 2.70 2.84 3caoA1 MET 4 H -0.03 0.08 -0.20 -0.55 8.47 7.77 3caoA1 MET 4 HA 0.04 0.03 0.24 -0.75 4.52 4.07 3caoA1 MET 4 HB2 0.01 0.01 0.10 -0.04 2.15 2.23 3caoA1 MET 4 HB3 0.00 -0.14 0.12 -0.04 2.03 1.97 3caoA1 MET 4 HG2 0.12 0.18 -0.20 -0.04 2.63 2.69 3caoA1 MET 4 HG3 0.12 0.05 0.10 -0.04 2.56 2.79 3caoA1 MET 4 HE3 0.08 -0.01 0.03 -0.04 2.10 2.16 3caoA1 THR 5 H 0.06 -0.00 0.30 -0.55 8.28 8.10 3caoA1 THR 5 HA -0.12 0.13 1.05 -0.75 4.39 4.69 3caoA1 THR 5 HB -0.21 -0.03 0.04 -0.04 4.32 4.08 3caoA1 THR 5 HG23 -0.01 0.04 -0.09 -0.04 1.22 1.11 3caoA1 HIS 6 H 0.13 0.02 0.22 -0.55 8.41 8.24 3caoA1 HIS 6 HA 0.09 0.17 0.69 -0.75 4.63 4.82 3caoA1 HIS 6 HB2 0.03 -0.09 -0.13 -0.04 3.26 3.03 3caoA1 HIS 6 HB3 0.01 0.10 -0.13 -0.04 3.20 3.15 3caoA1 HIS 6 HD2 0.01 0.12 -0.33 -0.04 6.97 6.72 3caoA1 HIS 6 HE1 0.01 -0.02 -0.09 -0.04 7.75 7.61 3caoA1 VAL 7 H 0.08 0.48 0.12 -0.55 8.24 8.37 3caoA1 VAL 7 HA 0.10 0.04 0.43 -0.75 4.13 3.95 3caoA1 VAL 7 HB -0.20 -0.06 0.11 -0.04 2.12 1.92 3caoA1 VAL 7 HG13 -0.47 0.05 -0.00 -0.04 0.97 0.50 3caoA1 VAL 7 HG23 -0.30 0.02 -0.04 -0.04 0.95 0.60 3caoA1 PRO 8 HA 0.08 0.04 0.54 -0.51 4.44 4.58 3caoA1 PRO 8 HB2 0.11 -0.03 0.03 -0.04 2.28 2.35 3caoA1 PRO 8 HB3 0.08 -0.01 0.13 -0.04 2.02 2.19 3caoA1 PRO 8 HG2 0.13 0.00 0.12 -0.04 2.03 2.24 3caoA1 PRO 8 HG3 0.10 0.08 0.14 -0.04 2.03 2.31 3caoA1 PRO 8 HD2 0.11 0.07 0.25 -0.04 3.68 4.07 3caoA1 PRO 8 HD3 0.15 0.24 0.28 -0.04 3.65 4.27 3caoA1 THR 9 H 0.08 0.03 0.24 -0.55 8.28 8.09 3caoA1 THR 9 HA 0.28 0.24 0.91 -0.75 4.39 5.07 3caoA1 THR 9 HB 0.09 0.03 0.10 -0.04 4.32 4.51 3caoA1 THR 9 HG23 -0.01 0.08 -0.12 -0.04 1.22 1.12 3caoA1 ASP 10 H 0.07 0.02 0.14 -0.55 8.40 8.08 3caoA1 ASP 10 HA 0.06 0.12 0.20 -0.75 4.63 4.26 3caoA1 ASP 10 HB2 0.04 -0.05 0.15 -0.04 2.71 2.81 3caoA1 ASP 10 HB3 0.03 0.08 0.01 -0.04 2.70 2.78 3caoA1 ALA 11 H 0.02 0.02 -0.24 -0.55 8.40 7.65 3caoA1 ALA 11 HA -0.05 0.09 0.33 -0.75 4.34 3.96 3caoA1 ALA 11 HB3 -0.16 0.01 0.01 -0.04 1.41 1.23 3caoA1 PHE 12 H 0.16 0.42 -0.35 -0.55 8.34 8.01 3caoA1 PHE 12 HA 0.02 0.03 0.61 -0.75 4.62 4.53 3caoA1 PHE 12 HB2 -0.00 0.18 -0.00 -0.04 3.15 3.28 3caoA1 PHE 12 HB3 -0.00 -0.00 -0.09 -0.04 3.06 2.93 3caoA1 PHE 12 HD2 -0.00 0.03 0.02 -0.04 7.28 7.29 3caoA1 PHE 12 HE2 -0.03 -0.04 -0.04 -0.04 7.38 7.23 3caoA1 PHE 12 HZ 0.11 0.01 -0.29 -0.04 7.32 7.11 3caoA1 GLY 13 H 0.08 0.38 -0.18 -0.55 8.43 8.17 3caoA1 GLY 13 HA2 0.05 0.01 0.32 -0.51 4.01 3.87 3caoA1 GLY 13 HA3 0.05 0.02 0.51 -0.51 4.01 4.08 3caoA1 LYS 14 H 0.04 0.09 0.16 -0.55 8.42 8.15 3caoA1 LYS 14 HA 0.02 -0.02 0.22 -0.75 4.32 3.79 3caoA1 LYS 14 HB2 0.02 -0.04 0.12 -0.04 1.87 1.93 3caoA1 LYS 14 HB3 0.02 0.00 0.11 -0.04 1.79 1.87 3caoA1 LYS 14 HG2 0.00 0.14 -0.20 -0.04 1.46 1.36 3caoA1 LYS 14 HG3 0.00 -0.03 -0.00 -0.04 1.46 1.39 3caoA1 LYS 14 HD2 0.01 -0.04 -0.02 -0.04 1.69 1.60 3caoA1 LYS 14 HD3 0.00 0.02 -0.12 -0.04 1.68 1.54 3caoA1 LYS 14 HE2 0.00 -0.03 -0.01 -0.04 2.99 2.91 3caoA1 LYS 14 HE3 0.00 -0.02 -0.02 -0.04 2.99 2.90 3caoA1 LEU 15 H 0.00 0.08 0.17 -0.55 8.37 8.08 3caoA1 LEU 15 HA -0.03 0.08 0.46 -0.75 4.35 4.10 3caoA1 LEU 15 HB2 -0.03 -0.03 -0.00 -0.04 1.64 1.53 3caoA1 LEU 15 HB3 -0.08 0.11 -0.03 -0.04 1.64 1.59 3caoA1 LEU 15 HG 0.01 0.05 0.05 -0.04 1.64 1.71 3caoA1 LEU 15 HD13 -0.02 -0.01 -0.04 -0.04 0.93 0.82 3caoA1 LEU 15 HD23 -0.03 0.01 -0.09 -0.04 0.89 0.73 3caoA1 GLU 16 H -0.08 0.11 0.17 -0.55 8.60 8.26 3caoA1 GLU 16 HA -0.05 0.12 0.63 -0.75 4.29 4.24 3caoA1 GLU 16 HB2 -0.11 -0.05 0.01 -0.04 2.09 1.89 3caoA1 GLU 16 HB3 -0.08 -0.00 -0.11 -0.04 1.99 1.76 3caoA1 GLU 16 HG2 -0.03 0.03 -0.01 -0.04 2.34 2.29 3caoA1 GLU 16 HG3 -0.04 0.02 0.04 -0.04 2.34 2.32 3caoA1 ARG 17 H -0.16 0.04 0.01 -0.55 8.46 7.80 3caoA1 ARG 17 HA -0.12 0.23 0.82 -0.75 4.34 4.51 3caoA1 ARG 17 HB2 -0.58 0.00 0.04 -0.04 1.90 1.32 3caoA1 ARG 17 HB3 -0.44 0.00 0.07 -0.04 1.80 1.39 3caoA1 ARG 17 HG2 -0.20 0.00 -0.26 -0.04 1.67 1.17 3caoA1 ARG 17 HG3 -0.43 0.00 -0.05 -0.04 1.67 1.16 3caoA1 ARG 17 HD2 -0.22 0.00 -0.01 -0.04 3.22 2.95 3caoA1 ARG 17 HD3 -0.12 0.09 0.07 -0.04 3.22 3.21 3caoA1 PRO 18 HA -0.01 0.00 0.46 -0.51 4.44 4.38 3caoA1 PRO 18 HB2 0.07 -0.08 -0.48 -0.04 2.28 1.75 3caoA1 PRO 18 HB3 0.01 0.11 -0.03 -0.04 2.02 2.07 3caoA1 PRO 18 HG2 0.01 0.13 -0.32 -0.04 2.03 1.81 3caoA1 PRO 18 HG3 -0.01 -0.01 -0.04 -0.04 2.03 1.93 3caoA1 PRO 18 HD2 -0.02 0.11 0.12 -0.04 3.68 3.84 3caoA1 PRO 18 HD3 -0.05 0.16 0.09 -0.04 3.65 3.81 3caoA1 ALA 19 H -0.03 0.07 0.09 -0.55 8.40 7.98 3caoA1 ALA 19 HA 0.01 0.03 0.48 -0.75 4.34 4.12 3caoA1 ALA 19 HB3 -0.04 0.01 0.02 -0.04 1.41 1.36 3caoA1 ALA 20 H -0.05 0.07 0.11 -0.55 8.40 7.98 3caoA1 ALA 20 HA -0.17 0.25 0.27 -0.75 4.34 3.93 3caoA1 ALA 20 HB3 -0.26 -0.02 0.01 -0.04 1.41 1.10 3caoA1 VAL 21 H -0.01 0.54 0.33 -0.55 8.24 8.56 3caoA1 VAL 21 HA -0.09 0.08 0.56 -0.75 4.13 3.93 3caoA1 VAL 21 HB 0.00 0.04 0.23 -0.04 2.12 2.35 3caoA1 VAL 21 HG13 -0.04 -0.02 -0.05 -0.04 0.97 0.81 3caoA1 VAL 21 HG23 0.05 0.02 0.10 -0.04 0.95 1.09 3caoA1 PHE 22 H -0.14 0.62 -0.05 -0.55 8.34 8.21 3caoA1 PHE 22 HA -0.08 0.08 0.45 -0.75 4.62 4.32 3caoA1 PHE 22 HB2 -0.10 0.18 -0.39 -0.04 3.15 2.80 3caoA1 PHE 22 HB3 -0.06 -0.13 -0.21 -0.04 3.06 2.62 3caoA1 PHE 22 HD2 -0.14 0.03 -0.09 -0.04 7.28 7.04 3caoA1 PHE 22 HE2 -0.49 0.01 -0.08 -0.04 7.38 6.78 3caoA1 PHE 22 HZ -0.26 0.03 -0.07 -0.04 7.32 6.97 3caoA1 ASN 23 H -0.13 0.17 0.01 -0.55 8.53 8.03 3caoA1 ASN 23 HA -0.15 0.47 0.86 -0.75 4.76 5.19 3caoA1 ASN 23 HB2 -0.10 0.07 0.20 -0.04 2.88 3.01 3caoA1 ASN 23 HB3 -0.09 -0.08 0.23 -0.04 2.79 2.81 3caoA1 ASN 23 HD21 -0.04 0.05 0.02 -0.04 7.03 7.02 3caoA1 ASN 23 HD22 -0.05 -0.00 0.07 -0.04 7.74 7.71 3caoA1 HIS 24 H -0.24 0.37 -0.18 -0.55 8.41 7.82 3caoA1 HIS 24 HA -1.23 0.05 0.10 -0.75 4.63 2.79 3caoA1 HIS 24 HB2 -0.14 0.05 0.04 -0.04 3.26 3.18 3caoA1 HIS 24 HB3 -0.11 -0.05 0.11 -0.04 3.20 3.12 3caoA1 HIS 24 HD2 0.37 0.00 -0.03 -0.04 6.97 7.27 3caoA1 HIS 24 HE1 0.11 0.02 -0.07 -0.04 7.75 7.76 3caoA1 ASP 25 H 0.05 0.16 -0.09 -0.55 8.40 7.97 3caoA1 ASP 25 HA 0.11 0.09 0.27 -0.75 4.63 4.36 3caoA1 ASP 25 HB2 0.03 0.04 0.11 -0.04 2.71 2.84 3caoA1 ASP 25 HB3 0.04 0.03 0.02 -0.04 2.70 2.75 3caoA1 GLU 26 H -0.04 0.12 -0.17 -0.55 8.60 7.97 3caoA1 GLU 26 HA -0.02 0.08 0.48 -0.75 4.29 4.08 3caoA1 GLU 26 HB2 -0.05 0.04 0.16 -0.04 2.09 2.21 3caoA1 GLU 26 HB3 -0.03 0.01 0.09 -0.04 1.99 2.02 3caoA1 GLU 26 HG2 -0.03 -0.04 0.04 -0.04 2.34 2.27 3caoA1 GLU 26 HG3 -0.03 0.03 0.04 -0.04 2.34 2.35 3caoA1 HIS 27 H -0.05 0.74 -0.08 -0.55 8.41 8.47 3caoA1 HIS 27 HA -0.05 0.01 0.28 -0.75 4.63 4.10 3caoA1 HIS 27 HB2 -0.20 -0.09 -0.05 -0.04 3.26 2.88 3caoA1 HIS 27 HB3 -0.40 0.12 -0.04 -0.04 3.20 2.84 3caoA1 HIS 27 HD2 0.13 -0.01 -0.03 -0.04 6.97 7.02 3caoA1 HIS 27 HE1 0.19 0.03 -0.11 -0.04 7.75 7.82 3caoA1 ASN 28 H -0.00 0.53 -0.14 -0.55 8.53 8.38 3caoA1 ASN 28 HA 0.03 0.01 0.36 -0.75 4.76 4.41 3caoA1 ASN 28 HB2 -0.01 0.03 0.05 -0.04 2.88 2.91 3caoA1 ASN 28 HB3 0.02 0.11 -0.01 -0.04 2.79 2.86 3caoA1 ASN 28 HD21 -0.57 -0.09 -0.07 -0.04 7.03 6.26 3caoA1 ASN 28 HD22 -0.18 -0.02 -0.08 -0.04 7.74 7.41 3caoA1 GLU 29 H -0.03 0.46 -0.15 -0.55 8.60 8.33 3caoA1 GLU 29 HA -0.02 0.05 0.73 -0.75 4.29 4.29 3caoA1 GLU 29 HB2 -0.01 0.02 0.15 -0.04 2.09 2.20 3caoA1 GLU 29 HB3 -0.03 0.08 0.17 -0.04 1.99 2.17 3caoA1 GLU 29 HG2 -0.02 0.01 -0.19 -0.04 2.34 2.10 3caoA1 GLU 29 HG3 -0.01 -0.03 0.04 -0.04 2.34 2.30 3caoA1 LYS 30 H -0.09 0.55 -0.06 -0.55 8.42 8.27 3caoA1 LYS 30 HA -0.05 0.02 0.33 -0.75 4.32 3.86 3caoA1 LYS 30 HB2 -0.12 0.06 0.18 -0.04 1.87 1.95 3caoA1 LYS 30 HB3 -0.08 -0.03 0.06 -0.04 1.79 1.69 3caoA1 LYS 30 HG2 -0.04 -0.03 0.03 -0.04 1.46 1.37 3caoA1 LYS 30 HG3 -0.05 0.08 0.08 -0.04 1.46 1.53 3caoA1 LYS 30 HD2 -0.04 -0.05 -0.07 -0.04 1.69 1.49 3caoA1 LYS 30 HD3 -0.05 0.00 -0.01 -0.04 1.68 1.58 3caoA1 LYS 30 HE2 -0.03 0.01 0.00 -0.04 2.99 2.93 3caoA1 LYS 30 HE3 -0.03 -0.03 -0.00 -0.04 2.99 2.89 3caoA1 ALA 31 H -0.21 0.61 -0.06 -0.55 8.40 8.19 3caoA1 ALA 31 HA -0.10 0.06 0.36 -0.75 4.34 3.91 3caoA1 ALA 31 HB3 -0.24 -0.03 0.04 -0.04 1.41 1.14 3caoA1 GLY 32 H -0.05 0.29 -0.62 -0.55 8.43 7.50 3caoA1 GLY 32 HA2 -0.02 0.03 0.28 -0.51 4.01 3.79 3caoA1 GLY 32 HA3 -0.01 0.02 0.30 -0.51 4.01 3.81 3caoA1 ILE 33 H -0.01 0.46 -0.02 -0.55 8.25 8.12 3caoA1 ILE 33 HA 0.02 0.08 0.80 -0.75 4.18 4.32 3caoA1 ILE 33 HB 0.04 -0.04 0.08 -0.04 1.89 1.93 3caoA1 ILE 33 HG12 0.05 0.03 -0.09 -0.04 1.49 1.43 3caoA1 ILE 33 HG13 0.02 0.07 -0.33 -0.04 1.21 0.93 3caoA1 ILE 33 HG23 0.05 -0.03 -0.19 -0.04 0.93 0.71 3caoA1 ILE 33 HD13 0.15 -0.02 -0.08 -0.04 0.88 0.89 3caoA1 GLU 34 H 0.02 0.14 0.16 -0.55 8.60 8.37 3caoA1 GLU 34 HA 0.02 0.17 0.42 -0.75 4.29 4.15 3caoA1 GLU 34 HB2 0.01 -0.01 0.03 -0.04 2.09 2.08 3caoA1 GLU 34 HB3 0.01 -0.03 -0.01 -0.04 1.99 1.92 3caoA1 GLU 34 HG2 0.01 0.10 -0.21 -0.04 2.34 2.19 3caoA1 GLU 34 HG3 0.01 0.01 -0.02 -0.04 2.34 2.29 3caoA1 SER 35 H 0.03 0.08 0.06 -0.55 8.46 8.08 3caoA1 SER 35 HA 0.03 0.16 0.75 -0.75 4.49 4.67 3caoA1 SER 35 HB2 0.02 0.02 0.13 -0.04 3.95 4.08 3caoA1 SER 35 HB3 0.02 -0.06 -0.06 -0.04 3.93 3.79 3caoA1 CYS 36 H 0.05 0.22 0.13 -0.55 8.50 8.36 3caoA1 CYS 36 HA 0.13 0.13 0.17 -0.75 4.58 4.26 3caoA1 CYS 36 HB2 0.08 -0.00 0.02 -0.04 2.97 3.02 3caoA1 CYS 36 HB3 0.17 -0.03 0.05 -0.04 2.97 3.12 3caoA1 ASN 37 H 0.05 0.11 -0.21 -0.55 8.53 7.93 3caoA1 ASN 37 HA 0.09 0.07 0.31 -0.75 4.76 4.47 3caoA1 ASN 37 HB2 0.03 0.01 0.11 -0.04 2.88 2.99 3caoA1 ASN 37 HB3 0.04 -0.04 0.06 -0.04 2.79 2.81 3caoA1 ASN 37 HD21 -0.02 0.29 -0.07 -0.04 7.03 7.19 3caoA1 ASN 37 HD22 -0.01 0.34 -0.07 -0.04 7.74 7.96 3caoA1 ALA 38 H 0.04 0.37 -0.50 -0.55 8.40 7.76 3caoA1 ALA 38 HA 0.02 0.05 0.41 -0.75 4.34 4.07 3caoA1 ALA 38 HB3 0.03 -0.00 0.02 -0.04 1.41 1.41 3caoA1 CYS 39 H -0.02 0.24 -0.23 -0.55 8.50 7.94 3caoA1 CYS 39 HA -0.18 0.24 0.92 -0.75 4.58 4.82 3caoA1 CYS 39 HB2 -0.26 -0.01 0.05 -0.04 2.97 2.70 3caoA1 CYS 39 HB3 -0.31 -0.06 -0.04 -0.04 2.97 2.52 3caoA1 HIS 40 H 0.02 0.53 0.15 -0.55 8.41 8.57 3caoA1 HIS 40 HA -0.05 0.17 0.57 -0.75 4.63 4.57 3caoA1 HIS 40 HB2 0.03 -0.03 0.03 -0.04 3.26 3.25 3caoA1 HIS 40 HB3 0.04 -0.14 -0.18 -0.04 3.20 2.87 3caoA1 HIS 40 HD2 0.09 0.09 0.06 -0.04 6.97 7.16 3caoA1 HIS 40 HE1 0.13 -0.02 -0.01 -0.04 7.75 7.80 3caoA1 HIS 41 H -0.21 0.37 -0.02 -0.55 8.41 8.00 3caoA1 HIS 41 HA -0.01 0.17 0.44 -0.75 4.63 4.48 3caoA1 HIS 41 HB2 -0.21 -0.07 -0.07 -0.04 3.26 2.87 3caoA1 HIS 41 HB3 -0.05 0.23 -0.11 -0.04 3.20 3.22 3caoA1 HIS 41 HD2 0.22 -0.08 -0.08 -0.04 6.97 6.98 3caoA1 HIS 41 HE1 0.28 -0.01 -0.02 -0.04 7.75 7.96 3caoA1 VAL 42 H -0.02 0.29 0.02 -0.55 8.24 7.98 3caoA1 VAL 42 HA 0.12 0.20 0.74 -0.75 4.13 4.44 3caoA1 VAL 42 HB -0.01 -0.05 0.07 -0.04 2.12 2.09 3caoA1 VAL 42 HG13 0.03 -0.00 -0.14 -0.04 0.97 0.82 3caoA1 VAL 42 HG23 0.05 -0.01 -0.42 -0.04 0.95 0.53 3caoA1 TRP 43 H 0.23 0.24 -0.03 -0.55 7.97 7.86 3caoA1 TRP 43 HA -0.07 0.28 0.82 -0.75 4.62 4.89 3caoA1 TRP 43 HB2 -0.16 0.03 0.07 -0.04 3.23 3.13 3caoA1 TRP 43 HB3 -0.10 -0.08 -0.14 -0.04 3.23 2.87 3caoA1 TRP 43 HD1 -1.06 0.01 -0.14 -0.04 7.22 6.00 3caoA1 TRP 43 HE1 -0.43 0.06 -0.08 -0.04 10.20 9.71 3caoA1 TRP 43 HE3 -0.07 -0.12 -0.53 -0.04 7.59 6.83 3caoA1 TRP 43 HZ2 -0.05 0.04 -0.05 -0.04 7.44 7.34 3caoA1 TRP 43 HZ3 -0.04 0.24 -0.30 -0.04 7.13 6.99 3caoA1 TRP 43 HH2 -0.03 0.03 -0.05 -0.04 7.19 7.10 3caoA1 VAL 44 H 0.19 0.69 0.09 -0.55 8.24 8.66 3caoA1 VAL 44 HA 0.08 0.14 0.80 -0.75 4.13 4.40 3caoA1 VAL 44 HB 0.05 0.03 0.08 -0.04 2.12 2.24 3caoA1 VAL 44 HG13 0.03 0.00 -0.08 -0.04 0.97 0.88 3caoA1 VAL 44 HG23 0.05 -0.00 -0.23 -0.04 0.95 0.73 3caoA1 ASN 45 H 0.04 0.20 0.08 -0.55 8.53 8.30 3caoA1 ASN 45 HA 0.02 0.05 0.31 -0.75 4.76 4.39 3caoA1 ASN 45 HB2 0.04 0.14 -0.41 -0.04 2.88 2.60 3caoA1 ASN 45 HB3 0.03 0.04 0.16 -0.04 2.79 2.97 3caoA1 ASN 45 HD21 0.01 0.01 -0.02 -0.04 7.03 6.99 3caoA1 ASN 45 HD22 0.02 0.03 -0.06 -0.04 7.74 7.69 3caoA1 GLY 46 H 0.09 0.03 -0.26 -0.55 8.43 7.74 3caoA1 GLY 46 HA2 0.05 -0.00 0.19 -0.51 4.01 3.74 3caoA1 GLY 46 HA3 0.07 0.09 0.34 -0.51 4.01 4.00 3caoA1 VAL 47 H 0.23 0.31 -0.44 -0.55 8.24 7.79 3caoA1 VAL 47 HA 0.15 0.17 0.95 -0.75 4.13 4.64 3caoA1 VAL 47 HB 0.05 0.08 0.06 -0.04 2.12 2.26 3caoA1 VAL 47 HG13 -0.02 -0.01 -0.17 -0.04 0.97 0.73 3caoA1 VAL 47 HG23 0.06 0.04 -0.14 -0.04 0.95 0.86 3caoA1 LEU 48 H -0.30 0.19 0.11 -0.55 8.37 7.83 3caoA1 LEU 48 HA -0.79 0.14 0.76 -0.75 4.35 3.71 3caoA1 LEU 48 HB2 -2.28 -0.02 0.01 -0.04 1.64 -0.69 3caoA1 LEU 48 HB3 -0.63 -0.02 0.11 -0.04 1.64 1.06 3caoA1 LEU 48 HG -0.45 0.09 -0.38 -0.04 1.64 0.86 3caoA1 LEU 48 HD13 -1.08 0.03 -0.08 -0.04 0.93 -0.25 3caoA1 LEU 48 HD23 -0.38 0.00 -0.06 -0.04 0.89 0.41 3caoA1 ALA 49 H -0.25 0.72 0.35 -0.55 8.40 8.67 3caoA1 ALA 49 HA -0.10 0.01 0.36 -0.75 4.34 3.86 3caoA1 ALA 49 HB3 -0.06 -0.01 0.11 -0.04 1.41 1.41 3caoA1 GLU 50 H -0.07 0.12 0.22 -0.55 8.60 8.32 3caoA1 GLU 50 HA -0.08 0.17 0.62 -0.75 4.29 4.24 3caoA1 GLU 50 HB2 -0.04 -0.04 0.10 -0.04 2.09 2.06 3caoA1 GLU 50 HB3 -0.05 0.01 0.10 -0.04 1.99 2.01 3caoA1 GLU 50 HG2 -0.10 0.09 -0.02 -0.04 2.34 2.26 3caoA1 GLU 50 HG3 -0.08 -0.00 0.14 -0.04 2.34 2.36 3caoA1 ASP 51 H -0.04 -0.00 -0.17 -0.55 8.40 7.64 3caoA1 ASP 51 HA -0.01 0.24 0.85 -0.75 4.63 4.95 3caoA1 ASP 51 HB2 -0.02 -0.05 -0.01 -0.04 2.71 2.59 3caoA1 ASP 51 HB3 -0.01 0.02 0.15 -0.04 2.70 2.81 3caoA1 GLU 52 H -0.03 0.18 -0.19 -0.55 8.60 8.02 3caoA1 GLU 52 HA -0.00 0.19 0.46 -0.75 4.29 4.18 3caoA1 GLU 52 HB2 -0.01 -0.06 -0.01 -0.04 2.09 1.97 3caoA1 GLU 52 HB3 0.01 0.10 0.03 -0.04 1.99 2.08 3caoA1 GLU 52 HG2 -0.00 0.06 0.09 -0.04 2.34 2.44 3caoA1 GLU 52 HG3 -0.01 -0.07 -0.15 -0.04 2.34 2.06 3caoA1 ASP 53 H 0.02 0.22 0.13 -0.55 8.40 8.22 3caoA1 ASP 53 HA 0.06 0.22 0.38 -0.75 4.63 4.53 3caoA1 ASP 53 HB2 0.09 0.13 0.17 -0.04 2.71 3.06 3caoA1 ASP 53 HB3 0.05 -0.01 -0.07 -0.04 2.70 2.63 3caoA1 SER 54 H 0.12 0.53 -0.07 -0.55 8.46 8.50 3caoA1 SER 54 HA 0.05 0.22 0.80 -0.75 4.49 4.80 3caoA1 SER 54 HB2 0.10 -0.05 0.12 -0.04 3.95 4.08 3caoA1 SER 54 HB3 0.11 0.07 -0.10 -0.04 3.93 3.97 3caoA1 VAL 55 H -0.03 0.04 -0.25 -0.55 8.24 7.45 3caoA1 VAL 55 HA -0.61 0.00 0.41 -0.75 4.13 3.18 3caoA1 VAL 55 HB -0.10 0.02 0.01 -0.04 2.12 2.02 3caoA1 VAL 55 HG13 -0.16 0.01 -0.18 -0.04 0.97 0.59 3caoA1 VAL 55 HG23 -0.24 -0.00 0.01 -0.04 0.95 0.68 3caoA1 GLY 56 H -0.16 0.08 0.16 -0.55 8.43 7.98 3caoA1 GLY 56 HA2 -0.02 -0.04 0.36 -0.51 4.01 3.80 3caoA1 GLY 56 HA3 -0.02 0.17 0.60 -0.51 4.01 4.25 3caoA1 THR 57 H 0.03 0.58 -0.29 -0.55 8.28 8.06 3caoA1 THR 57 HA 0.04 0.16 0.72 -0.75 4.39 4.55 3caoA1 THR 57 HB 0.08 0.07 0.13 -0.04 4.32 4.56 3caoA1 THR 57 HG23 0.05 0.03 -0.10 -0.04 1.22 1.16 3caoA1 PRO 58 HA 0.11 0.05 0.43 -0.51 4.44 4.52 3caoA1 PRO 58 HB2 0.05 -0.14 -0.11 -0.04 2.28 2.04 3caoA1 PRO 58 HB3 0.07 0.02 0.06 -0.04 2.02 2.13 3caoA1 PRO 58 HG2 0.04 0.05 0.03 -0.04 2.03 2.11 3caoA1 PRO 58 HG3 0.05 0.07 0.03 -0.04 2.03 2.14 3caoA1 PRO 58 HD2 0.04 0.12 0.16 -0.04 3.68 3.96 3caoA1 PRO 58 HD3 0.04 0.37 -0.01 -0.04 3.65 4.01 3caoA1 CYS 59 H 0.08 0.14 0.17 -0.55 8.50 8.34 3caoA1 CYS 59 HA 0.08 0.17 0.31 -0.75 4.58 4.38 3caoA1 CYS 59 HB2 -0.11 -0.02 0.06 -0.04 2.97 2.86 3caoA1 CYS 59 HB3 -0.22 0.06 0.07 -0.04 2.97 2.84 3caoA1 SER 60 H 0.06 0.01 -0.21 -0.55 8.46 7.78 3caoA1 SER 60 HA 0.02 0.32 0.34 -0.75 4.49 4.42 3caoA1 SER 60 HB2 -0.05 0.07 0.08 -0.04 3.95 4.01 3caoA1 SER 60 HB3 -0.02 -0.05 0.04 -0.04 3.93 3.87 3caoA1 ASP 61 H 0.04 0.38 -0.53 -0.55 8.40 7.74 3caoA1 ASP 61 HA 0.00 0.05 0.51 -0.75 4.63 4.44 3caoA1 ASP 61 HB2 0.04 0.21 -0.02 -0.04 2.71 2.89 3caoA1 ASP 61 HB3 0.02 -0.00 -0.11 -0.04 2.70 2.56 3caoA1 CYS 62 H 0.02 0.33 -0.14 -0.55 8.50 8.17 3caoA1 CYS 62 HA -0.07 0.20 0.86 -0.75 4.58 4.81 3caoA1 CYS 62 HB2 -0.12 0.05 -0.00 -0.04 2.97 2.86 3caoA1 CYS 62 HB3 -0.18 -0.05 0.08 -0.04 2.97 2.78 3caoA1 HIS 63 H 0.05 0.31 -0.06 -0.55 8.41 8.16 3caoA1 HIS 63 HA -0.03 0.22 0.88 -0.75 4.63 4.95 3caoA1 HIS 63 HB2 -0.07 -0.10 -0.03 -0.04 3.26 3.03 3caoA1 HIS 63 HB3 -0.05 -0.01 -0.17 -0.04 3.20 2.93 3caoA1 HIS 63 HD2 -0.02 0.03 0.01 -0.04 6.97 6.94 3caoA1 HIS 63 HE1 -0.02 -0.03 -0.00 -0.04 7.75 7.65 3caoA1 ALA 64 H -0.02 0.20 -0.05 -0.55 8.40 7.99 3caoA1 ALA 64 HA -0.03 0.14 0.70 -0.75 4.34 4.40 3caoA1 ALA 64 HB3 -0.02 0.05 0.08 -0.04 1.41 1.48 3caoA1 LEU 65 H -0.03 0.18 0.14 -0.55 8.37 8.11 3caoA1 LEU 65 HA -0.04 -0.10 0.45 -0.75 4.35 3.91 3caoA1 LEU 65 HB2 -0.02 0.01 0.15 -0.04 1.64 1.74 3caoA1 LEU 65 HB3 0.02 0.02 -0.08 -0.04 1.64 1.56 3caoA1 LEU 65 HG 0.03 0.00 0.06 -0.04 1.64 1.69 3caoA1 LEU 65 HD13 -0.27 -0.02 -0.03 -0.04 0.93 0.56 3caoA1 LEU 65 HD23 -0.03 0.04 0.07 -0.04 0.89 0.93 3caoA1 GLU 66 H -0.00 0.07 -0.11 -0.55 8.60 8.01 3caoA1 GLU 66 HA 0.02 0.10 0.93 -0.75 4.29 4.58 3caoA1 GLU 66 HB2 -0.00 -0.00 -0.02 -0.04 2.09 2.03 3caoA1 GLU 66 HB3 0.00 0.11 -0.02 -0.04 1.99 2.05 3caoA1 GLU 66 HG2 0.01 -0.10 -0.06 -0.04 2.34 2.15 3caoA1 GLU 66 HG3 0.00 0.03 0.01 -0.04 2.34 2.34 3caoA1 GLN 67 H 0.01 0.06 0.11 -0.55 8.47 8.11 3caoA1 GLN 67 HA 0.01 0.22 0.22 -0.75 4.36 4.05 3caoA1 GLN 67 HB2 0.01 -0.15 0.12 -0.04 2.15 2.08 3caoA1 GLN 67 HB3 -0.00 -0.02 0.07 -0.04 2.02 2.02 3caoA1 GLN 67 HG2 -0.02 0.06 -0.27 -0.04 2.40 2.13 3caoA1 GLN 67 HG3 -0.01 0.17 -0.27 -0.04 2.39 2.23 3caoA1 GLN 67 HE21 -0.03 -0.09 -0.04 -0.04 6.97 6.77 3caoA1 GLN 67 HE22 -0.03 0.60 0.04 -0.04 7.69 8.25 3caoA1 ASP 68 H -0.02 0.68 0.09 -0.55 8.40 8.60 3caoA1 ASP 68 HA -0.03 0.08 0.73 -0.75 4.63 4.66 3caoA1 ASP 68 HB2 -0.03 0.07 -0.07 -0.04 2.71 2.64 3caoA1 ASP 68 HB3 -0.05 0.02 0.18 -0.04 2.70 2.80 3caoA1 GLY 69 H -0.03 0.15 0.01 -0.55 8.43 8.02 3caoA1 GLY 69 HA2 -0.04 0.04 0.31 -0.51 4.01 3.82 3caoA1 GLY 69 HA3 -0.05 0.04 0.68 -0.51 4.01 4.16 3caoA1 ASP 70 H -0.09 0.12 0.15 -0.55 8.40 8.03 3caoA1 ASP 70 HA -0.08 0.21 0.77 -0.75 4.63 4.78 3caoA1 ASP 70 HB2 -0.13 0.02 0.15 -0.04 2.71 2.71 3caoA1 ASP 70 HB3 -0.09 -0.02 0.02 -0.04 2.70 2.57 3caoA1 THR 71 H -0.09 0.45 -0.23 -0.55 8.28 7.86 3caoA1 THR 71 HA -0.13 0.14 0.66 -0.75 4.39 4.30 3caoA1 THR 71 HB -0.09 -0.01 0.22 -0.04 4.32 4.40 3caoA1 THR 71 HG23 -0.22 0.06 -0.01 -0.04 1.22 1.01 3caoA1 PRO 72 HA 0.01 -0.02 0.18 -0.51 4.44 4.11 3caoA1 PRO 72 HB2 -0.02 0.04 -0.08 -0.04 2.28 2.18 3caoA1 PRO 72 HB3 -0.01 0.01 -0.02 -0.04 2.02 1.96 3caoA1 PRO 72 HG2 0.00 0.00 0.04 -0.04 2.03 2.04 3caoA1 PRO 72 HG3 -0.01 0.06 0.02 -0.04 2.03 2.06 3caoA1 PRO 72 HD2 0.08 0.06 0.24 -0.04 3.68 4.02 3caoA1 PRO 72 HD3 -0.06 0.37 0.21 -0.04 3.65 4.12 3caoA1 GLY 73 H 0.03 -0.01 0.03 -0.55 8.43 7.93 3caoA1 GLY 73 HA2 0.05 0.41 0.26 -0.51 4.01 4.22 3caoA1 GLY 73 HA3 0.04 0.03 -0.03 -0.51 4.01 3.54 3caoA1 LEU 74 H 0.03 0.30 0.08 -0.55 8.37 8.23 3caoA1 LEU 74 HA -0.04 0.08 -0.07 -0.75 4.35 3.57 3caoA1 LEU 74 HB2 -0.09 0.24 -0.20 -0.04 1.64 1.54 3caoA1 LEU 74 HB3 -0.18 -0.05 0.03 -0.04 1.64 1.40 3caoA1 LEU 74 HG 0.22 -0.04 -0.16 -0.04 1.64 1.62 3caoA1 LEU 74 HD13 -0.01 0.03 -0.13 -0.04 0.93 0.78 3caoA1 LEU 74 HD23 -0.70 0.01 -0.13 -0.04 0.89 0.03 3caoA1 GLN 75 H 0.23 0.18 -0.02 -0.55 8.47 8.31 3caoA1 GLN 75 HA 0.20 0.07 0.29 -0.75 4.36 4.16 3caoA1 GLN 75 HB2 0.20 0.05 0.09 -0.04 2.15 2.45 3caoA1 GLN 75 HB3 0.12 -0.01 0.08 -0.04 2.02 2.17 3caoA1 GLN 75 HG2 -0.09 -0.00 -0.31 -0.04 2.40 1.96 3caoA1 GLN 75 HG3 -0.30 0.00 0.00 -0.04 2.39 2.05 3caoA1 GLN 75 HE21 0.15 0.02 -0.02 -0.04 6.97 7.08 3caoA1 GLN 75 HE22 0.40 -0.01 -0.05 -0.04 7.69 7.99 3caoA1 ASP 76 H 0.06 0.09 -0.27 -0.55 8.40 7.73 3caoA1 ASP 76 HA 0.09 0.02 0.44 -0.75 4.63 4.44 3caoA1 ASP 76 HB2 0.03 0.00 0.05 -0.04 2.71 2.75 3caoA1 ASP 76 HB3 0.02 0.00 -0.01 -0.04 2.70 2.67 3caoA1 ALA 77 H -0.06 0.62 -0.24 -0.55 8.40 8.18 3caoA1 ALA 77 HA -0.15 0.03 0.40 -0.75 4.34 3.86 3caoA1 ALA 77 HB3 -0.57 0.04 -0.04 -0.04 1.41 0.80 3caoA1 TYR 78 H 0.02 0.56 -0.07 -0.55 8.29 8.25 3caoA1 TYR 78 HA -0.10 0.03 0.58 -0.75 4.56 4.32 3caoA1 TYR 78 HB2 -0.10 0.10 0.15 -0.04 3.06 3.17 3caoA1 TYR 78 HB3 -0.09 -0.04 -0.04 -0.04 2.98 2.77 3caoA1 TYR 78 HD2 -0.01 0.05 -0.00 -0.04 7.15 7.15 3caoA1 TYR 78 HE2 -0.05 -0.04 -0.02 -0.04 6.85 6.70 3caoA1 HIS 79 H 0.03 0.68 -0.01 -0.55 8.41 8.56 3caoA1 HIS 79 HA 0.24 -0.05 0.63 -0.75 4.63 4.70 3caoA1 HIS 79 HB2 0.14 0.06 0.16 -0.04 3.26 3.58 3caoA1 HIS 79 HB3 0.27 -0.02 0.02 -0.04 3.20 3.42 3caoA1 HIS 79 HD2 0.18 -0.03 -0.06 -0.04 6.97 7.01 3caoA1 HIS 79 HE1 0.26 -0.01 -0.03 -0.04 7.75 7.94 3caoA1 GLN 80 H 0.09 0.73 -0.06 -0.55 8.47 8.69 3caoA1 GLN 80 HA -0.00 -0.01 0.39 -0.75 4.36 3.99 3caoA1 GLN 80 HB2 0.00 0.10 0.15 -0.04 2.15 2.37 3caoA1 GLN 80 HB3 0.01 -0.02 0.01 -0.04 2.02 1.98 3caoA1 GLN 80 HG2 -0.03 -0.05 0.03 -0.04 2.40 2.32 3caoA1 GLN 80 HG3 0.03 0.06 0.10 -0.04 2.39 2.54 3caoA1 GLN 80 HE21 -0.02 -0.01 -0.04 -0.04 6.97 6.86 3caoA1 GLN 80 HE22 0.00 -0.05 -0.02 -0.04 7.69 7.58 3caoA1 GLN 81 H -0.00 0.48 -0.16 -0.55 8.47 8.24 3caoA1 GLN 81 HA 0.00 0.09 0.55 -0.75 4.36 4.25 3caoA1 GLN 81 HB2 -0.10 0.00 0.16 -0.04 2.15 2.17 3caoA1 GLN 81 HB3 -0.10 0.00 0.11 -0.04 2.02 1.99 3caoA1 GLN 81 HG2 -0.07 0.00 -0.07 -0.04 2.40 2.22 3caoA1 GLN 81 HG3 -0.03 0.04 0.10 -0.04 2.39 2.46 3caoA1 GLN 81 HE21 -0.30 -0.03 0.01 -0.04 6.97 6.61 3caoA1 GLN 81 HE22 -0.19 0.00 -0.03 -0.04 7.69 7.43 3caoA1 CYS 82 H 0.02 0.62 0.07 -0.55 8.50 8.66 3caoA1 CYS 82 HA -0.17 0.07 0.48 -0.75 4.58 4.21 3caoA1 CYS 82 HB2 0.02 -0.03 0.17 -0.04 2.97 3.09 3caoA1 CYS 82 HB3 -0.18 -0.01 -0.00 -0.04 2.97 2.74 3caoA1 TRP 83 H 0.23 0.25 0.15 -0.55 7.97 8.05 3caoA1 TRP 83 HA -0.12 0.12 0.55 -0.75 4.62 4.41 3caoA1 TRP 83 HB2 -0.03 -0.07 0.14 -0.04 3.23 3.23 3caoA1 TRP 83 HB3 -0.01 0.19 0.25 -0.04 3.23 3.62 3caoA1 TRP 83 HD1 0.05 -0.03 0.15 -0.04 7.22 7.34 3caoA1 TRP 83 HE1 0.01 -0.03 0.08 -0.04 10.20 10.22 3caoA1 TRP 83 HE3 -0.36 -0.03 0.01 -0.04 7.59 7.16 3caoA1 TRP 83 HZ2 -0.03 -0.00 0.06 -0.04 7.44 7.43 3caoA1 TRP 83 HZ3 -0.32 -0.05 -0.01 -0.04 7.13 6.71 3caoA1 TRP 83 HH2 -0.07 -0.05 0.01 -0.04 7.19 7.04 3caoA1 GLY 84 H 0.08 0.38 -0.28 -0.55 8.43 8.07 3caoA1 GLY 84 HA2 -0.09 -0.08 0.23 -0.51 4.01 3.57 3caoA1 GLY 84 HA3 -0.02 0.35 0.34 -0.51 4.01 4.18 3caoA1 CYS 85 H 0.00 0.45 -0.28 -0.55 8.50 8.12 3caoA1 CYS 85 HA 0.06 0.00 0.54 -0.75 4.58 4.43 3caoA1 CYS 85 HB2 0.05 0.04 0.15 -0.04 2.97 3.17 3caoA1 CYS 85 HB3 0.05 0.10 0.15 -0.04 2.97 3.22 3caoA1 HIS 86 H 0.07 0.43 -0.15 -0.55 8.41 8.21 3caoA1 HIS 86 HA 0.10 0.14 0.41 -0.75 4.63 4.52 3caoA1 HIS 86 HB2 0.26 0.03 0.10 -0.04 3.26 3.61 3caoA1 HIS 86 HB3 0.13 0.02 -0.23 -0.04 3.20 3.07 3caoA1 HIS 86 HD2 0.13 -0.07 -0.07 -0.04 6.97 6.92 3caoA1 HIS 86 HE1 0.07 -0.09 -0.01 -0.04 7.75 7.68 3caoA1 GLU 87 H 0.23 0.58 -0.19 -0.55 8.60 8.67 3caoA1 GLU 87 HA 0.15 0.01 0.43 -0.75 4.29 4.12 3caoA1 GLU 87 HB2 0.11 -0.02 0.06 -0.04 2.09 2.21 3caoA1 GLU 87 HB3 -0.01 0.09 0.11 -0.04 1.99 2.14 3caoA1 GLU 87 HG2 0.02 0.02 -0.10 -0.04 2.34 2.24 3caoA1 GLU 87 HG3 0.07 -0.05 0.05 -0.04 2.34 2.37 3caoA1 LYS 88 H 0.07 0.52 -0.08 -0.55 8.42 8.38 3caoA1 LYS 88 HA 0.03 -0.04 0.33 -0.75 4.32 3.89 3caoA1 LYS 88 HB2 0.03 0.05 0.17 -0.04 1.87 2.07 3caoA1 LYS 88 HB3 0.05 0.09 0.19 -0.04 1.79 2.08 3caoA1 LYS 88 HG2 0.02 -0.04 0.08 -0.04 1.46 1.48 3caoA1 LYS 88 HG3 0.03 -0.06 0.03 -0.04 1.46 1.41 3caoA1 LYS 88 HD2 0.04 0.02 -0.06 -0.04 1.69 1.65 3caoA1 LYS 88 HD3 0.03 0.03 -0.32 -0.04 1.68 1.39 3caoA1 LYS 88 HE2 0.02 -0.04 -0.01 -0.04 2.99 2.93 3caoA1 LYS 88 HE3 0.03 -0.03 -0.01 -0.04 2.99 2.94 3caoA1 GLN 89 H 0.09 0.60 -0.13 -0.55 8.47 8.48 3caoA1 GLN 89 HA 0.04 0.08 0.68 -0.75 4.36 4.41 3caoA1 GLN 89 HB2 0.09 0.09 0.02 -0.04 2.15 2.31 3caoA1 GLN 89 HB3 0.04 -0.06 0.06 -0.04 2.02 2.02 3caoA1 GLN 89 HG2 0.04 -0.03 -0.04 -0.04 2.40 2.33 3caoA1 GLN 89 HG3 0.07 0.04 0.00 -0.04 2.39 2.46 3caoA1 GLN 89 HE21 0.04 -0.00 -0.01 -0.04 6.97 6.96 3caoA1 GLN 89 HE22 0.04 -0.04 -0.01 -0.04 7.69 7.65 3caoA1 ALA 90 H 0.08 0.30 -0.35 -0.55 8.40 7.88 3caoA1 ALA 90 HA 0.06 0.03 0.34 -0.75 4.34 4.02 3caoA1 ALA 90 HB3 0.03 0.00 0.01 -0.04 1.41 1.41 3caoA1 LYS 91 H 0.06 0.44 -0.02 -0.55 8.42 8.34 3caoA1 LYS 91 HA -0.02 0.05 0.67 -0.75 4.32 4.26 3caoA1 LYS 91 HB2 0.00 -0.01 -0.08 -0.04 1.87 1.74 3caoA1 LYS 91 HB3 -0.04 -0.09 -0.01 -0.04 1.79 1.60 3caoA1 LYS 91 HG2 -0.00 0.14 0.02 -0.04 1.46 1.57 3caoA1 LYS 91 HG3 0.01 0.17 -0.21 -0.04 1.46 1.39 3caoA1 LYS 91 HD2 -0.02 -0.01 -0.03 -0.04 1.69 1.59 3caoA1 LYS 91 HD3 -0.02 -0.08 0.01 -0.04 1.68 1.56 3caoA1 LYS 91 HE2 -0.01 -0.05 0.00 -0.04 2.99 2.89 3caoA1 LYS 91 HE3 -0.00 -0.01 0.01 -0.04 2.99 2.94 3caoA1 GLY 92 H -0.10 0.05 0.04 -0.55 8.43 7.88 3caoA1 GLY 92 HA2 -0.24 -0.02 0.28 -0.51 4.01 3.53 3caoA1 GLY 92 HA3 -0.73 0.16 0.53 -0.51 4.01 3.46 3caoA1 PRO 93 HA -0.06 -0.02 0.35 -0.51 4.44 4.20 3caoA1 PRO 93 HB2 -0.07 -0.03 -0.20 -0.04 2.28 1.93 3caoA1 PRO 93 HB3 -0.06 0.04 -0.02 -0.04 2.02 1.94 3caoA1 PRO 93 HG2 0.10 0.03 0.06 -0.04 2.03 2.18 3caoA1 PRO 93 HG3 -0.00 0.12 0.04 -0.04 2.03 2.15 3caoA1 PRO 93 HD2 -0.41 0.14 0.19 -0.04 3.68 3.56 3caoA1 PRO 93 HD3 -0.13 0.10 0.12 -0.04 3.65 3.70 3caoA1 VAL 94 H -0.05 0.01 0.19 -0.55 8.24 7.84 3caoA1 VAL 94 HA -0.38 0.25 0.79 -0.75 4.13 4.03 3caoA1 VAL 94 HB 0.47 -0.04 0.12 -0.04 2.12 2.62 3caoA1 VAL 94 HG13 0.30 0.08 -0.29 -0.04 0.97 1.02 3caoA1 VAL 94 HG23 0.08 -0.00 -0.06 -0.04 0.95 0.93 3caoA1 MET 95 H -0.15 -0.01 0.11 -0.55 8.47 7.87 3caoA1 MET 95 HA -0.21 0.24 0.86 -0.75 4.52 4.65 3caoA1 MET 95 HB2 -0.09 -0.05 0.00 -0.04 2.15 1.97 3caoA1 MET 95 HB3 -0.08 0.00 -0.03 -0.04 2.03 1.88 3caoA1 MET 95 HG2 -0.04 0.00 -0.11 -0.04 2.63 2.45 3caoA1 MET 95 HG3 -0.04 0.00 -0.01 -0.04 2.56 2.48 3caoA1 MET 95 HE3 -0.02 0.01 -0.02 -0.04 2.10 2.04 3caoA1 CYS 96 H -0.19 0.20 0.15 -0.55 8.50 8.11 3caoA1 CYS 96 HA -0.27 0.11 0.01 -0.75 4.58 3.67 3caoA1 CYS 96 HB2 -0.07 0.02 0.04 -0.04 2.97 2.92 3caoA1 CYS 96 HB3 -0.05 0.05 0.02 -0.04 2.97 2.95 3caoA1 GLY 97 H -0.07 0.08 -0.08 -0.55 8.43 7.82 3caoA1 GLY 97 HA2 0.01 0.30 0.46 -0.51 4.01 4.28 3caoA1 GLY 97 HA3 -0.02 0.03 0.29 -0.51 4.01 3.80 3caoA1 GLU 98 H -0.09 0.39 -0.44 -0.55 8.60 7.90 3caoA1 GLU 98 HA -0.04 0.14 0.61 -0.75 4.29 4.25 3caoA1 GLU 98 HB2 -0.11 0.06 -0.02 -0.04 2.09 1.98 3caoA1 GLU 98 HB3 -0.06 0.01 0.05 -0.04 1.99 1.95 3caoA1 GLU 98 HG2 -0.06 -0.12 -0.20 -0.04 2.34 1.92 3caoA1 GLU 98 HG3 -0.07 -0.15 0.01 -0.04 2.34 2.08 3caoA1 CYS 99 H -0.13 0.22 -0.15 -0.55 8.50 7.89 3caoA1 CYS 99 HA -0.09 0.18 0.84 -0.75 4.58 4.75 3caoA1 CYS 99 HB2 -0.31 0.04 0.07 -0.04 2.97 2.73 3caoA1 CYS 99 HB3 -0.38 -0.05 -0.04 -0.04 2.97 2.46 3caoA1 HIS 100 H -0.06 0.56 0.12 -0.55 8.41 8.49 3caoA1 HIS 100 HA -0.03 0.20 0.29 -0.75 4.63 4.33 3caoA1 HIS 100 HB2 -0.07 -0.02 0.15 -0.04 3.26 3.29 3caoA1 HIS 100 HB3 -0.05 0.00 0.03 -0.04 3.20 3.14 3caoA1 HIS 100 HD2 -0.10 0.02 0.06 -0.04 6.97 6.90 3caoA1 HIS 100 HE1 -0.16 -0.06 -0.05 -0.04 7.75 7.45 3caoA1 VAL 101 H 0.03 0.32 -0.10 -0.55 8.24 7.94 3caoA1 VAL 101 HA 0.01 0.22 -0.01 -0.75 4.13 3.60 3caoA1 VAL 101 HB 0.04 -0.04 0.02 -0.04 2.12 2.10 3caoA1 VAL 101 HG13 0.01 -0.03 -0.27 -0.04 0.97 0.64 3caoA1 VAL 101 HG23 -0.00 0.03 -0.22 -0.04 0.95 0.71 3caoA1 LYS 102 H 0.01 0.15 0.14 -0.55 8.42 8.15 3caoA1 LYS 102 HA 0.00 0.14 0.88 -0.75 4.32 4.58 3caoA1 LYS 102 HB2 -0.00 -0.04 0.24 -0.04 1.87 2.03 3caoA1 LYS 102 HB3 -0.00 0.00 0.14 -0.04 1.79 1.89 3caoA1 LYS 102 HG2 -0.00 0.09 0.02 -0.04 1.46 1.52 3caoA1 LYS 102 HG3 -0.01 -0.04 0.10 -0.04 1.46 1.47 3caoA1 LYS 102 HD2 -0.01 0.00 0.06 -0.04 1.69 1.70 3caoA1 LYS 102 HD3 -0.02 0.03 0.02 -0.04 1.68 1.67 3caoA1 LYS 102 HE2 -0.01 -0.03 0.04 -0.04 2.99 2.95 3caoA1 LYS 102 HE3 -0.01 -0.01 0.02 -0.04 2.99 2.95 3caoA1 ASN 103 H 0.01 0.34 -0.07 -0.55 8.53 8.26 3caoA1 ASN 103 HA 0.00 0.12 -0.29 -0.75 4.76 3.84 3caoA1 ASN 103 HB2 0.01 -0.01 0.07 -0.04 2.88 2.90 3caoA1 ASN 103 HB3 0.01 0.12 0.12 -0.04 2.79 3.01 3caoA1 ASN 103 HD21 0.06 -0.00 -0.01 -0.04 7.03 7.04 3caoA1 ASN 103 HD22 0.03 -0.01 0.00 -0.04 7.74 7.72